Nonadiabatic Excited-State Dynamics with Machine Learning

J Phys Chem Lett. 2018 Oct 4;9(19):5660-5663. doi: 10.1021/acs.jpclett.8b02469. Epub 2018 Sep 13.

Abstract

We show that machine learning (ML) can be used to accurately reproduce nonadiabatic excited-state dynamics with decoherence-corrected fewest switches surface hopping in a 1-D model system. We propose to use ML to significantly reduce the simulation time of realistic, high-dimensional systems with good reproduction of observables obtained from reference simulations. Our approach is based on creating approximate ML potentials for each adiabatic state using a small number of training points. We investigate the feasibility of this approach by using adiabatic spin-boson Hamiltonian models of various dimensions as reference methods.